openmm: A high-performance toolkit for molecular simulation.

Contents

1. Overview of package
   1. General usage
2. Availability of package by cluster

Overview of package

General information about package

Package:	openmm
Description:	A high-performance toolkit for molecular simulation.
For more information:	https://openmm.org/
Categories:	PythonModule MolecularDynamics Chemistry
License:	OpenSource (MIT or LGPL)

General usage information

OpenMM is a high performance toolkit for molecular simulation. It can be used as an application or a library, and has language bindings for Python, C, C++, and even Fortran. The code is open source and actively maintained on Github, licensed under MIT and LGPL. Part of the Omnia suite of tools for predictive biomolecular simulation. "

In case you need to link against this library in your code, the following environmental variables have been defined:

• \$OPENMM_ROOT has been set to the root of the openmm installation
• \$OPENMM_LIBDIR points to the directory containing the libraries
• \$OPENMM_INCDIR points to the directory containing the header files

You will probably wish to use these by adding the following flags to your compilation command (e.g. to CFLAGS in your Makefile):

• -I\$OPENMM_INCDIR

and the following flags to your link command (e.g. LDFLAGS in your Makefile):

• -L\$OPENMM_LIBDIR -Wl,-rpath,\$OPENMM_LIBDIR

To use python bindings, you should module load python then do from simtk import openmm, etc.

Available versions of the package openmm, by cluster

This section lists the available versions of the package openmmon the different clusters.

Available versions of openmm on the Zaratab cluster

Available versions of openmm on the Zaratab cluster

Version	Module tags	CPU(s) optimized for	GPU ready?
7.7.0	openmm/7.7.0	icelake, zen2	Y

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